Structure of PDB 6n1t Chain A Binding Site BS03

Receptor Information
>6n1t Chain A (length=511) Species: 5811 (Toxoplasma gondii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KPVCLVVAMTPKRGIGINNGLPWPHLTTDFKHFSRVTKTTPASRFNAVVM
GRKTWESMPRKFRPLVDRLNIVVSSSLKEEDIAAEKPQAEGQQRVRVCAS
LPAALSLLEEEYKDSVDQIFVVGGAGLYEAALSLGVASHLYITRVAREFP
CDVFFPAFPGDDILSNKATYRPIFISKTFSDNGVPYDFVVLEKRRSSAAA
IAPVLAWMDELIRAVPHVHFRGHEEFQYLDLIADIINNGRTMDDRTGVGV
ISKFGCTMRYSLDQAFPLLTTKRVFWKGVLEELLWFIRGDTNANHLSEKG
VKIWDKNVTREFLDSRNLPHREVGDIGPGYGFQWRHFGAAYKDMHTDYTG
QGVDQLKNVIQMLRTNPTDRRMLMTAWNPAALDEMALPPCHLLCQFYVND
QKELSCIMYQRSCDVGLGVPFNIASYSLLTLMVAHVCNLKPKEFIHFMGN
THVYTNHVEALKEQLRREPRPFPIVNILNKERIKEIDDFTAEDFEVVGYV
PHGRIQMEMAV
Ligand information
Ligand IDBOD
InChIInChI=1S/C19H22N8O/c1-28-19-23-10-14(11-24-19)13-3-2-4-15(9-13)26-5-7-27(8-6-26)16-12-22-18(21)25-17(16)20/h2-4,9-12H,5-8H2,1H3,(H4,20,21,22,25)
InChIKeyGUZBZPCNAJDYMO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1(c(cnc(N)n1)N4CCN(c2cc(ccc2)c3cnc(nc3)OC)CC4)N
OpenEye OEToolkits 2.0.6COc1ncc(cn1)c2cccc(c2)N3CCN(CC3)c4cnc(nc4N)N
CACTVS 3.385COc1ncc(cn1)c2cccc(c2)N3CCN(CC3)c4cnc(N)nc4N
FormulaC19 H22 N8 O
Name5-{4-[3-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl}pyrimidine-2,4-diamine
ChEMBLCHEMBL4468777
DrugBank
ZINC
PDB chain6n1t Chain A Residue 704 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6n1t Discovery of Selective Toxoplasma gondii Dihydrofolate Reductase Inhibitors for the Treatment of Toxoplasmosis.
Resolution3.5 Å
Binding residue
(original residue number in PDB)		V8 V9 A10 L23 D31 F32 F35 M87 P88 V151
Binding residue
(residue number reindexed from 1)		V6 V7 A8 L21 D29 F30 F33 M58 P59 V122
Annotation score1
Binding affinityBindingDB: IC50=1.6nM
Enzymatic activity
Catalytic site (original residue number in PDB) L23 D31 E381 W403 Y429 C489 R510 D513
Catalytic site (residue number reindexed from 1) L21 D29 E282 W304 Y330 C390 R411 D414
Enzyme Commision number 1.5.1.3: dihydrofolate reductase.
2.1.1.45: thymidylate synthase.
Gene Ontology
Molecular Function
GO:0004146 dihydrofolate reductase activity
GO:0004799 thymidylate synthase activity
GO:0008168 methyltransferase activity
GO:0016491 oxidoreductase activity
GO:0016741 transferase activity, transferring one-carbon groups
Biological Process
GO:0006231 dTMP biosynthetic process
GO:0006730 one-carbon metabolic process
GO:0009165 nucleotide biosynthetic process
GO:0032259 methylation
GO:0046654 tetrahydrofolate biosynthetic process
Cellular Component
GO:0005739 mitochondrion
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6n1t, PDBe:6n1t, PDBj:6n1t
PDBsum6n1t
PubMed30624926
UniProtQ07422|DRTS_TOXGO Bifunctional dihydrofolate reductase-thymidylate synthase

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